Registration Dossier
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EC number: 500-740-9 | CAS number: 162492-07-1
Dissociation constant
Administrative data
Link to relevant study record(s)
- Endpoint:
- dissociation constant
- Type of information:
- (Q)SAR
- Adequacy of study:
- key study
- Reliability:
- 2 (reliable with restrictions)
- Rationale for reliability incl. deficiencies:
- results derived from a valid (Q)SAR model and falling into its applicability domain, with adequate and reliable documentation / justification
- Justification for type of information:
- The substance is within the applicability domain of the selected (Q)SAR method.
- Qualifier:
- according to guideline
- Guideline:
- other: calculation
- Version / remarks:
- Software: pKalc version 3.2
- Principles of method if other than guideline:
- Since the water solubility of the test substance is very low, both the titration method and the spectrophotometric method are not applicable to determine the dissociation constant(s) of the test substance in, water. Therefore no dissociation constant(s) could be determined experimentally. As an alternative, the pKa values were calculated using the calculation method.
- GLP compliance:
- not specified
- Specific details on test material used for the study:
- CAS No.: 162492-07-1; Batch No.: lab; Purity: unknown by the sponsor, treated as 100 % pure; Appearance: white to off-white solid
- Dissociating properties:
- no
- Remarks on result:
- not determinable
- Conclusions:
- Under the study conditions, the following pKa values were calculated for the test substance: acidic groups: none, basic groups: -4.2 (carbamide); -3.7 (carbamide); -3.2 (carbamide); -0.2 (R-O-R); 0.3 (R-O-R); 0.8 (R-O-R). Based on these results, it was concluded that the test substance has no pKa values in the pH range 1-14.
- Executive summary:
A study was conducted to determine the dissociation constant(s) of the test substance in water by calculation using pKalc version 3.2 software (module in PALLAS version 2.1). Under the study conditions, the following pKa values were calculated for the test substance: acidic groups: none, basic groups: -4.2 (carbamide); -3.7 (carbamide); -3.2 (carbamide); -0.2 (R-O-R); 0.3 (R-O-R); 0.8 (R-O-R). Based on these results, it was concluded that the test substance has no pKa values in the pH range 1-14 (Willems, 2002).
Reference
Acidic groups: none. Basic groups: -4.2 (Carbamide); -3.7 (Carbamide); -3.2 (Carbamide); -0.2 (R-O-R); 0.3 (R-O-R); 0.8 (R-O-R). Based on these results, it was concluded that the test substance has no pKa values in the pH range 1-14.
Description of key information
The dissociation constant(s) in water were determined by calculation using pKalc version 3.2 software (module in PALLAS version 2.1) (Willems, 2002).
Key value for chemical safety assessment
Additional information
The test substance has no pKa values in the pH range 1-14.
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